About 1-butyl-1,2,4-triazol-4-ium-4-amine
1-butyl-1,2,4-triazol-4-ium-4-amine (PubChem CID 14267417) has the molecular formula C6H13N4+
and a molecular weight of 141.20 g/mol. Its IUPAC name is 1-butyl-1,2,4-triazol-4-ium-4-amine.
Molecular Properties
| Compound Name | 1-butyl-1,2,4-triazol-4-ium-4-amine |
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| PubChem CID | 14267417 |
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| Molecular Formula | C6H13N4+ |
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| Molecular Weight | 141.20 g/mol |
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| Exact Mass | 141.11 |
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| IUPAC Name | 1-butyl-1,2,4-triazol-4-ium-4-amine |
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| SMILES | CCCCn1c[n+](N)cn1 |
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| InChI | InChI=1S/C6H13N4/c1-2-3-4-10-6-9(7)5-8-10/h5-6H,2-4,7H2,1H3/q+1 |
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| InChIKey | KOMQPCFRYLKUMW-UHFFFAOYSA-N |
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| XLogP | -0.32 |
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| TPSA | 47.72 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 141.20 |
| LogP ≤ 5 | -0.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-butyl-1,2,4-triazol-4-ium-4-amine?
The IUPAC name of 1-butyl-1,2,4-triazol-4-ium-4-amine (CID 14267417) is 1-butyl-1,2,4-triazol-4-ium-4-amine.
What is the SMILES notation for 1-butyl-1,2,4-triazol-4-ium-4-amine?
The canonical SMILES for 1-butyl-1,2,4-triazol-4-ium-4-amine is CCCCn1c[n+](N)cn1.
What is the InChIKey of 1-butyl-1,2,4-triazol-4-ium-4-amine?
The InChIKey is KOMQPCFRYLKUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N4/c1-2-3-4-10-6-9(7)5-8-10/h5-6H,2-4,7H2,1H3/q+1.
What are the key properties of 1-butyl-1,2,4-triazol-4-ium-4-amine?
1-butyl-1,2,4-triazol-4-ium-4-amine has a molecular weight of 141.20 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2,4-triazol-4-ium-4-amine is sourced from PubChem (CID 14267417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).